N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide

C13H20ClFN2O2S — CID 106055514

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H20ClFN2O2S/c1-2-6-16-7-3-8-20(18,19)17-10-11-4-5-13(15)12(14)9-11/h4-5,9,16-17H,2-3,6-8,10H2,1H3
InChIKeyMCUFAUODGWKLIR-UHFFFAOYSA-N
MW322.83 g/mol
LogP2.29
Rot. Bonds9

About N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide (PubChem CID 106055514) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide
PubChem CID106055514
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H20ClFN2O2S/c1-2-6-16-7-3-8-20(18,19)17-10-11-4-5-13(15)12(14)9-11/h4-5,9,16-17H,2-3,6-8,10H2,1H3
InChIKeyMCUFAUODGWKLIR-UHFFFAOYSA-N
XLogP2.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide
CID 120875993
N-[(3,4-difluorophenyl)methyl]butane-1-sulfonamide
CID 110781060
3-[(3-chloro-4-fluorophenyl)methylsulfamoyl]propanoic acid
CID 62538911
N-[(4-methoxyphenyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106058733
3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide
CID 106030719
N-[(2,4-dichlorophenyl)methyl]butane-1-sulfonamide
CID 19680731
N-[(2,5-difluorophenyl)methyl]-2-(propylamino)ethanesulfonamide
CID 106065163
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
3-(ethylamino)-N-[(4-ethylphenyl)methyl]propane-1-sulfonamide
CID 106088955
3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine
CID 64641245
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea
CID 115602047
N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide
CID 106031101

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide (CID 106055514) is N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide is CCCNCCCS(=O)(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide?
The InChIKey is MCUFAUODGWKLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S/c1-2-6-16-7-3-8-20(18,19)17-10-11-4-5-13(15)12(14)9-11/h4-5,9,16-17H,2-3,6-8,10H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide has a molecular weight of 322.83 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide is sourced from PubChem (CID 106055514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).